return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CH3COCH3 (Acetone) 1A1 C2V

1910171554
InChI=1S/C3H6O/c1-3(2)4/h1-2H3 INChIKey=CSCPPACGZOOCGX-UHFFFAOYSA-N

B1B95/6-31+G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1806   0.0000 0.1806 0.0000
O2 0.0000 0.0000 1.3937   0.0000 1.3937 0.0000
C3 0.0000 1.2844 -0.6104   1.2844 -0.6104 0.0011
C4 0.0000 -1.2844 -0.6104   -1.2844 -0.6104 -0.0011
H5 0.0939 2.1356 0.0609   2.1355 0.0609 0.0957
H6 -0.0939 -2.1356 0.0609   -2.1355 0.0609 -0.0957
H7 0.8159 1.2904 -1.3376   1.2897 -1.3376 0.8170
H8 -0.9312 1.3697 -1.1777   1.3704 -1.1777 -0.9301
H9 -0.8159 -1.2904 -1.3376   -1.2897 -1.3376 -0.8170
H10 0.9312 -1.3697 -1.1777   -1.3704 -1.1777 0.9301
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2131 1.5084 1.5084 2.1410 2.1410 2.1531 2.1420 2.1531 2.1420
O2 1.2131 2.3803 2.3803 2.5191 2.5191 3.1290 3.0586 3.1290 3.0586
C3 1.5084 2.3803 2.5688 1.0881 3.4865 1.0930 1.0938 2.7971 2.8693
C4 1.5084 2.3803 2.5688 3.4865 1.0881 2.7971 2.8693 1.0930 1.0938
H5 2.1410 2.5191 1.0881 3.4865 4.2753 1.7865 1.7809 3.8106 3.8108
H6 2.1410 2.5191 3.4865 1.0881 4.2753 3.8106 3.8108 1.7865 1.7809
H7 2.1531 3.1290 1.0930 2.7971 1.7865 3.8106 1.7563 3.0534 2.6673
H8 2.1420 3.0586 1.0938 2.8693 1.7809 3.8108 1.7563 2.6673 3.3125
H9 2.1531 3.1290 2.7971 1.0930 3.8106 1.7865 3.0534 2.6673 1.7563
H10 2.1420 3.0586 2.8693 1.0938 3.8108 1.7809 2.6673 3.3125 1.7563
Maximum atom distance is 4.2753Å between atoms H5 and H6.
picture of Acetone
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 C3 121.627 O2 C1 C4 121.627
C3 C1 C4 116.746
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 110.036 C1 C3 H7 110.705
C1 C3 H8 109.778 C1 C4 H6 110.036
C1 C4 H9 110.705 C1 C4 H10 109.778
H5 C3 H7 109.984 H5 C3 H8 109.419
H6 C4 H9 109.984 H6 C4 H10 109.419
H7 C3 H8 106.860 H9 C4 H10 106.860

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.